Thanks, Noel.
I had seen your method but I had decided to go with OBReaction + RXN, because
it would
make life much easier for users of the tool I'm writing. In this way, they
could import
their RXN files prepared elsewhere without having to craft SMARTS patterns
manually.
Then, when I got st
On 07/29/2014 02:10 PM, Geoffrey Hutchison wrote:
> Sorry, I missed your patch. It looks great, although I wonder if
> there
should be some logic to look for a number at the end of the residue
name. If present, the default would be not to number?
>
> Thoughts?
FYI: PDB ligand expo can have 1K res
Chris,
Many thanks! This did the trick. =)
Wallace
On Sat, Jul 26, 2014 at 11:02 AM, Chris Morley wrote:
> On 24/07/2014 17:06, Wallace Chan wrote:
> > Tim,
> >
> > Thanks for your reply. Yes, we have the canonical SMILES strings stored
> > as properties in our glass.sdf file. I tried to gen
Sorry, I missed your patch. It looks great, although I wonder if there should
be some logic to look for a number at the end of the residue name. If present,
the default would be not to number?
Thoughts?
Thanks,
-Geoff
> In case anybody is willing I have attached a patch. This introduces a
> n
Does this help?
http://baoilleach.blogspot.co.uk/2012/08/transforming-molecules-intowellother.html
Note that OBReaction was not involved at any point. Furthermore, we had
some problems wrapping OBReaction in Python - not sure if these were ever
resolved...
- Noel
On 29 July 2014 00:38, Stefano
